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BDBM27529

E3L001035
Internal ID: BDB001035
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001035/BDB001035.sdf
Basic Properties
Compound ID
E3L001035
Internal ID
BDB001035
Molecular formula
C20H18FN3O4S
Molecular weight
415.446000
Exact mass
415.100205
XLogP
1.7639
TPSA
91.5000
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
WOMLRJQZCAFUSQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NN3CCOCC3)c(F)cc1-2
Aliases
BDBM27529 (preferred) 13-fluoro-N-(morpholin-4-yl)-8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-14-sulfonamide (source_name) BDBM27529 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM27529 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27529 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID25190933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NN3CCOCC3)c(F)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001035/BDB001035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001035/BDB001035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001035/BDB001035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001035/BDB001035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001035/BDB001035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27529 IC50 450 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1